ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate

C19H31N5O6Si — CID 10694982

About ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate

ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate (PubChem CID 10694982) has the molecular formula C19H31N5O6Si and a molecular weight of 453.57 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate
• PubChem CID: 10694982
• Molecular Formula: C19H31N5O6Si
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.20
• IUPAC Name: ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate
• SMILES: CCOC(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CN=[N+]=[N-]
• InChI: InChI=1S/C19H31N5O6Si/c1-7-28-15(26)10-12-13(11-21-23-20)29-17(24-9-8-14(25)22-18(24)27)16(12)30-31(5,6)19(2,3)4/h8-9,12-13,16-17H,7,10-11H2,1-6H3,(H,22,25,27)/t12-,13-,16-,17-/m1/s1
• InChIKey: KVVQCOZTOWOBGB-BQGCOEIASA-N
• XLogP: 2.70
• TPSA: 148.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate?

The IUPAC name of ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate (CID 10694982) is ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate?

The canonical SMILES for ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate is CCOC(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CN=[N+]=[N-].

What is the InChIKey of ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate?

The InChIKey is KVVQCOZTOWOBGB-BQGCOEIASA-N. The full InChI is InChI=1S/C19H31N5O6Si/c1-7-28-15(26)10-12-13(11-21-23-20)29-17(24-9-8-14(25)22-18(24)27)16(12)30-31(5,6)19(2,3)4/h8-9,12-13,16-17H,7,10-11H2,1-6H3,(H,22,25,27)/t12-,13-,16-,17-/m1/s1.

What are the key properties of ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate?

ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate has a molecular weight of 453.57 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate is sourced from PubChem (CID 10694982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).